11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide

C20H40O7S2 — CID 155293034

IUPAC11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide
SMILESCC(C)CCCC1CCCC(C)CCCC(C)CCOS(=O)(=O)OS(=O)(=O)OC1
InChIInChI=1S/C20H40O7S2/c1-17(2)8-5-12-20-13-7-11-18(3)9-6-10-19(4)14-15-25-28(21,22)27-29(23,24)26-16-20/h17-20H,5-16H2,1-4H3
InChIKeyBZWFQUPKSLFXIR-UHFFFAOYSA-N
MW456.67 g/mol
LogP4.98
Rot. Bonds4

About 11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide

11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide (PubChem CID 155293034) has the molecular formula C20H40O7S2 and a molecular weight of 456.67 g/mol. Its IUPAC name is 11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide.

Molecular Properties

Compound Name11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide
PubChem CID155293034
Molecular FormulaC20H40O7S2
Molecular Weight456.67 g/mol
Exact Mass456.22
IUPAC Name11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide
SMILESCC(C)CCCC1CCCC(C)CCCC(C)CCOS(=O)(=O)OS(=O)(=O)OC1
InChIInChI=1S/C20H40O7S2/c1-17(2)8-5-12-20-13-7-11-18(3)9-6-10-19(4)14-15-25-28(21,22)27-29(23,24)26-16-20/h17-20H,5-16H2,1-4H3
InChIKeyBZWFQUPKSLFXIR-UHFFFAOYSA-N
XLogP4.98
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide?
The IUPAC name of 11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide (CID 155293034) is 11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide.
What is the SMILES notation for 11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide?
The canonical SMILES for 11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide is CC(C)CCCC1CCCC(C)CCCC(C)CCOS(=O)(=O)OS(=O)(=O)OC1.
What is the InChIKey of 11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide?
The InChIKey is BZWFQUPKSLFXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O7S2/c1-17(2)8-5-12-20-13-7-11-18(3)9-6-10-19(4)14-15-25-28(21,22)27-29(23,24)26-16-20/h17-20H,5-16H2,1-4H3.
What are the key properties of 11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide?
11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide has a molecular weight of 456.67 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15-dimethyl-7-(4-methylpentyl)-1,3,5-trioxa-2λ6,4λ6-dithiacycloheptadecane 2,2,4,4-tetraoxide is sourced from PubChem (CID 155293034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).